3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene

C18H26O4 — CID 170991659

IUPAC3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene
SMILESCOC1(OC)C=C(c2ccccc2)C(C)(C)CC1(OC)OC
InChIInChI=1S/C18H26O4/c1-16(2)13-18(21-5,22-6)17(19-3,20-4)12-15(16)14-10-8-7-9-11-14/h7-12H,13H2,1-6H3
InChIKeyJMGOBSBNAIGQAM-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.48
Rot. Bonds5

About 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene

3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene (PubChem CID 170991659) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene.

Molecular Properties

Compound Name3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene
PubChem CID170991659
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene
SMILESCOC1(OC)C=C(c2ccccc2)C(C)(C)CC1(OC)OC
InChIInChI=1S/C18H26O4/c1-16(2)13-18(21-5,22-6)17(19-3,20-4)12-15(16)14-10-8-7-9-11-14/h7-12H,13H2,1-6H3
InChIKeyJMGOBSBNAIGQAM-UHFFFAOYSA-N
XLogP3.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene?
The IUPAC name of 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene (CID 170991659) is 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene.
What is the SMILES notation for 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene?
The canonical SMILES for 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene is COC1(OC)C=C(c2ccccc2)C(C)(C)CC1(OC)OC.
What is the InChIKey of 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene?
The InChIKey is JMGOBSBNAIGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-16(2)13-18(21-5,22-6)17(19-3,20-4)12-15(16)14-10-8-7-9-11-14/h7-12H,13H2,1-6H3.
What are the key properties of 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene?
3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene has a molecular weight of 306.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethoxy-6,6-dimethyl-1-phenylcyclohexene is sourced from PubChem (CID 170991659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).